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Cefalonium

CAT: 0127-OR1025073-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1025073-02Size:1 g
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CAS Number
5575-21-3
Synonyms
(6R,7R) -3-[ (4-carbamoylpyridin-1-ium-1-yl) methyl]-8-oxo-7-[ (2-thiophen-2-ylacetyl) amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Purity
98%
Smiles
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N

Chemical Information

Cefalonium

(6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is a cephalosporin.

CAS Number5575-21-3
PubChem CID21743
IUPAC Name(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC20H18N4O5S2
Molecular Weight458.5
XLogP0.7
Topological Polar Surface Area190
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity806
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1
InChIKey
FMZXNVLFJHCSAF-DNVCBOLYSA-N
Chemical Structure
2D Structure
2D structure of Cefalonium
CAS: 5575-21-3
CID: 21743
Formula: C20H18N4O5S2
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass458.07186203
Monoisotopic Mass458.07186203
Topological Polar Surface Area190 Ų
Heavy Atom Count31
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA1201-100Cefalonium
T38972Cefalonium hydrate
HY-B1252BCefalonium (dihydrate)
MBS5799530CefaloniuM/hydrate
HY-B1252RCefalonium (Standard)
HY-B1252ACefalonium (hydrate)
598872Cefalonium (anhydrous)
TRC-C236802-1MGCefalonium Hydrate-d4
AR-C01663-01Cefalonium Impurity A (Cefalotin)
HY-B1252ASCefalonium-d4 (hydrate)

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